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ENAMINE-ZINC03472448

 MMsINC code: MMs01461868
Type: Neutral
Formula: C15H18ClN5OS
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)NC2CCCC2)n1N
InChI:   InChI=1/C15H18ClN5OS/c16-11-5-3-4-10(8-11)14-19-20-15(21(14)17)23-9-13(22)18-12-6-1-2-7-12/h3-5,8,12H,1-2,6-7,9,17H2,(H,18,22)

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Potential Energy
Epot(MMFF94)=60.8246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.862 g/mol  logS: -6.13489  SlogP: 2.4632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187223  Sterimol/B1: 2.41947  Sterimol/B2: 3.18925  Sterimol/B3: 3.51019
  Sterimol/B4: 5.93615  Sterimol/L: 19.9446 
 
 Surface and Volume Properties
  Accessible surface: 606.479  Positive charged surface: 350.142  Negative charged surface: 256.337  Volume: 313.375
  Hydrophobic surface: 443.168  Hydrophilic surface: 163.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.